MMsINC Database Search


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MMsINC code: MMs01209591

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S1CC(=O)N(CCC(=O)NC(C)C)C1c1ccccc1OC

InChI:

InChI=1/C16H22N2O3S/c1-11(2)17-14(19)8-9-18-15(20)10-22-16(18)12-6-4-5-7-13(12)21-3/h4-7,11,16H,8-10H2,1-3H3,(H,17,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8493 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.20576	SlogP: 2.2794	Reactive groups: 0

Topological Properties
Globularity: 0.229791	Sterimol/B1: 3.99428	Sterimol/B2: 4.53811	Sterimol/B3: 5.94401
Sterimol/B4: 6.22048	Sterimol/L: 13.6757

Surface and Volume Properties
Accessible surface: 566.091	Positive charged surface: 386.018	Negative charged surface: 180.073	Volume: 310.5
Hydrophobic surface: 416.723	Hydrophilic surface: 149.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.